ergo
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#define | __CVERSION__ |
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static int | pbex_isgga (void) |
static int | pbex_read (const char *conf_line) |
static real | pbex_energy (const FunDensProp *dp) |
static void | pbex_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | pbex_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | pbex_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | pbex_first_helper (real rhoa, real grada, real *res) |
static void | pbex_second_helper (real rhoa, real grada, real *res) |
static void | pbex_third_helper (real rhoa, real grada, real *res) |
Variables | |
Functional | PbexFunctional |
PBEx implementation.
Automatically generated code implementing pbex functional and its derivatives. Generated by func-codegen.pl being a part of a "Automatic code generation framework for analytical functional derivative evaluation", Pawel Salek, 2004
This functional has been generated from following input: ---— cut here ----— pi:3.14159265358979312;
xa:sqrt(grada*grada)/rhoa^(4/3); xb:sqrt(gradb*gradb)/rhob^(4/3);
parameters for pbex
R:0.804; d:0.066725; mu:d*pi^2/3; Sa:xa/(2*(6*pi^2)^(1/3)); Sb:xb/(2*(6*pi^2)^(1/3));
functions for pbex
F(S):=1+R-R/(1+mu*S^2/R); Ea(n):=-3/(4*pi)*(3*pi^2)^(1/3)*n^(4/3)*F(Sa); Eb(n):=-3/(4*pi)*(3*pi^2)^(1/3)*n^(4/3)*F(Sb);
kernel
K(rhoa,grada,rhob,gradb,gradab):=0.5*(Ea(2*rhoa)+Eb(2*rhob));
------ cut here -------
#define __CVERSION__ |
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References FunDensProp_::grada, FunDensProp_::gradb, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.
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References POW.
Referenced by pbex_first().
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References fun_set_hf_weight.
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References FunSecondFuncDrv::df0001, FunSecondFuncDrv::df0002, FunSecondFuncDrv::df0010, FunSecondFuncDrv::df0020, FunSecondFuncDrv::df0100, FunSecondFuncDrv::df0101, FunSecondFuncDrv::df0200, FunSecondFuncDrv::df1000, FunSecondFuncDrv::df1010, FunSecondFuncDrv::df2000, FABS, FunDensProp_::grada, FunDensProp_::gradb, pbex_second_helper(), FunDensProp_::rhoa, and FunDensProp_::rhob.
References POW.
Referenced by pbex_second().
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References FunThirdFuncDrv::df0001, FunThirdFuncDrv::df0002, FunThirdFuncDrv::df0003, FunThirdFuncDrv::df0010, FunThirdFuncDrv::df0020, FunThirdFuncDrv::df0030, FunThirdFuncDrv::df0100, FunThirdFuncDrv::df0101, FunThirdFuncDrv::df0102, FunThirdFuncDrv::df0200, FunThirdFuncDrv::df0201, FunThirdFuncDrv::df0300, FunThirdFuncDrv::df1000, FunThirdFuncDrv::df1010, FunThirdFuncDrv::df1020, FunThirdFuncDrv::df2000, FunThirdFuncDrv::df2010, FunThirdFuncDrv::df3000, FABS, FunDensProp_::grada, FunDensProp_::gradb, pbex_third_helper(), FunDensProp_::rhoa, and FunDensProp_::rhob.
References POW.
Referenced by pbex_third().
Functional PbexFunctional |
Referenced by pbe0_read(), and pbe_read().